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BioLiP

PDB CCD ID: TDW
Number of entries in BioLiP: 8
Chemical formula: C14 H23 N4 O8 P2 S
InChI: InChI=1S/C14H24N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,18-19H,4-5,7H2,1-3H3,(H,23,24)(H2,15,16,17)(H2,20,21,22)/t9-/m0/s1
InChIKey: WHPLAPKWYDKPQH-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(C)O)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.370C[C@H](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
CACTVS 3.370C[CH](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
OpenEye OEToolkits 1.7.6Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@H](C)O)CCOP(=O)(O)OP(=O)(O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCCc1sc(C(O)C)n(c1C)Cc2cnc(nc2N)C
Name:2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[(1S)-1-oxidanylethyl]-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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